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Welcome to our Cheminformatics Services website! We are a team of experts in the field of cheminformatics, offering cutting-edge solutions to organizations and individuals seeking to unlock the full potential of their chemical data. With our state-of-the-art technology and deep knowledge of the field, we provide comprehensive cheminformatics services, including molecular modeling, drug design, molecular dynamics simulations, and more. Whether you’re a research institute, pharmaceutical company, or individual scientist, we have the expertise and resources to help you achieve your goals. Contact us today to learn more about how we can help you revolutionize your cheminformatics research!

Our Products


Introducing a powerful PyMOL plugin that takes your molecular analysis to the next level. Whether you’re working with open source or incentive versions of PyMOL, our plugin offers over 40,000 molecular descriptors to help you gain insight into your molecular structures.

With a user-friendly GUI, you can easily navigate the plugin and access your data in seconds. The output is saved as a .csv file, making it easy to manipulate and analyze further. Plus, our plugin is built on Python 3,, also available for Python 2 users.

We understand that time is of the essence, which is why our plugin includes multiprocessing capabilities to speed up your analysis. And if you’re looking to customize or expand the plugin’s functionality, you’re in luck – the source code is readily available.

Upgrade your molecular analysis today with our PyMOL plugin.

For more details, please see the published research paper: Click here

PyDescripor GUI
PyDescriptor Citations (SELECTED):

A novel hybrid Harris hawks optimization and support vector machines for drug design and discovery

EH HousseinME HosneyD Oliva… – Computers & Chemical …, 2020 – Elsevier


[PDF] Hybrid Harris hawks optimization with cuckoo search for drug design and discovery in chemoinformatics

EH HousseinME HosneyM ElhosenyD Oliva… – Scientific Reports, 2020 – Springer


In Silico Strategies in Tuberculosis Drug Discovery

SJY MacalinoJB BillonesVG OrganoMCO Carrillo – Molecules, 2020 –


Enhanced Harris hawks optimization with genetic operators for selection chemical descriptors and compounds activities

EH HousseinN NeggazME Hosney… – Neural Computing and …, 2021 – Springer


[HTML] Progress on open chemoinformatic tools for expanding and exploring the chemical space

JL Medina-FrancoN Sánchez-Cruz… – Journal of Computer …, 2022 – Springer


[HTML] Theoretical investigation and antineoplastic potential of Zn (II) and Pd (II) Complexes of 6-Methylpyridine-2-carbaldehyde-N (4)-ethylthiosemicarbazone

EA Eno, FA Patrick-Inezi, H LouisTE Gber… – Chemical Physics …, 2022 – Elsevier


Comparative study of multitask toxicity modeling on a broad chemical space

S Sosnin, D Karlov, IV Tetko… – Journal of chemical …, 2018 – ACS Publications


QSPR studies on water solubility, octanol-water partition coefficient and vapour pressure of pesticides

PR Duchowicz – SAR and QSAR in Environmental Research, 2020 – Taylor & Francis


QSPR estimation models of normal boiling point and relative liquid density of pure hydrocarbons using MLR and MLP-ANN methods

MR FissaY LahiouelL KhaouaneS Hanini – Journal of Molecular …, 2019 – Elsevier



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Free Softwares

We are thrilled to announce that Portable Python 3.10 is available absolutely free with pre-incorporated pip, NumPy, RDKit, Open Source PyMOL, PyScripter, LIQUID plugin for pharmacophore modeling and several other Python modules related to Cheminformatics, drug discovery, data science and machine learning. By default, the data, log files, and other files are saved in the native folder of this portable Python, and not in any other folder to maintain data privacy. However, user can save them anywhere else in the computer, as usual. These programs can now be used without installation in Windows, and there’s no need for Conda or Anaconda to use them. Just a double click is sufficient to run them. All software are portable and functions flawlessly without any issues. You can conveniently utilize them directly from your pendrive/flash drive, just like any other software. Please do not hesitate to contact us if you are interested.

To use Open Source PyMOL

Step 1: First double click on the folder named “Portable_Python_3.10.5_x64” to open it.

Step 2: Now, double click on the folder named “App” to open it.

Step 3: Then, double click on the folder named “Python” to open it. After that, double click on the PyMOL icon to run PyMOL.